N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline

C50H46N2 — CID 140711456

About N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline

N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline (PubChem CID 140711456) has the molecular formula C50H46N2 and a molecular weight of 674.93 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline.

Molecular Properties

• Compound Name: N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline
• PubChem CID: 140711456
• Molecular Formula: C50H46N2
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline
• SMILES: C=C(/C=C\C)C(=C)/C=C(\C)N(c1cccc(-c2ccccc2)c1)c1cccc(-c2ccc3c(c2)c2cc(C(C)(C)C)ccc2n3-c2ccccc2)c1
• InChI: InChI=1S/C50H46N2/c1-8-17-35(2)36(3)30-37(4)51(44-24-15-20-39(31-44)38-18-11-9-12-19-38)45-25-16-21-40(32-45)41-26-28-48-46(33-41)47-34-42(50(5,6)7)27-29-49(47)52(48)43-22-13-10-14-23-43/h8-34H,2-3H2,1,4-7H3/b17-8-,37-30+
• InChIKey: QDTQVCPMURQSDL-XSFYNYTESA-N
• XLogP: 14.15
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline?

The IUPAC name of N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline (CID 140711456) is N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline.

What is the SMILES notation for N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline?

The canonical SMILES for N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline is C=C(/C=C\C)C(=C)/C=C(\C)N(c1cccc(-c2ccccc2)c1)c1cccc(-c2ccc3c(c2)c2cc(C(C)(C)C)ccc2n3-c2ccccc2)c1.

What is the InChIKey of N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline?

The InChIKey is QDTQVCPMURQSDL-XSFYNYTESA-N. The full InChI is InChI=1S/C50H46N2/c1-8-17-35(2)36(3)30-37(4)51(44-24-15-20-39(31-44)38-18-11-9-12-19-38)45-25-16-21-40(32-45)41-26-28-48-46(33-41)47-34-42(50(5,6)7)27-29-49(47)52(48)43-22-13-10-14-23-43/h8-34H,2-3H2,1,4-7H3/b17-8-,37-30+.

What are the key properties of N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline?

N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline has a molecular weight of 674.93 g/mol, XLogP of 14.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline is sourced from PubChem (CID 140711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).